1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

C17H23ClF3N3O — CID 120859267

IUPAC1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(C34CC5CC(C3)CC(C(F)(F)F)(C5)C4)n2)CCC1
InChIInChI=1S/C17H22F3N3O.ClH/c18-17(19,20)15-7-10-4-11(8-15)6-14(5-10,9-15)13-22-12(23-24-13)16(21)2-1-3-16;/h10-11H,1-9,21H2;1H
InChIKeyPESAIVYYYGXSII-UHFFFAOYSA-N
MW377.84 g/mol
LogP4.23
Rot. Bonds2

About 1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120859267) has the molecular formula C17H23ClF3N3O and a molecular weight of 377.84 g/mol. Its IUPAC name is 1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120859267
Molecular FormulaC17H23ClF3N3O
Molecular Weight377.84 g/mol
Exact Mass377.15
IUPAC Name1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(C34CC5CC(C3)CC(C(F)(F)F)(C5)C4)n2)CCC1
InChIInChI=1S/C17H22F3N3O.ClH/c18-17(19,20)15-7-10-4-11(8-15)6-14(5-10,9-15)13-22-12(23-24-13)16(21)2-1-3-16;/h10-11H,1-9,21H2;1H
InChIKeyPESAIVYYYGXSII-UHFFFAOYSA-N
XLogP4.23
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.84
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120859267) is 1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is Cl.NC1(c2noc(C34CC5CC(C3)CC(C(F)(F)F)(C5)C4)n2)CCC1.
What is the InChIKey of 1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is PESAIVYYYGXSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O.ClH/c18-17(19,20)15-7-10-4-11(8-15)6-14(5-10,9-15)13-22-12(23-24-13)16(21)2-1-3-16;/h10-11H,1-9,21H2;1H.
What are the key properties of 1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 377.84 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120859267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).